2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylacetamide

• ChemBase编号: 846166
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)CC1N(CCNC1=O)CC1CCCCC1)C
• InChI: InChI=1S/C20H33N5O2/c1-3-24-11-9-21-18(24)15-23(2)19(26)13-17-20(27)22-10-12-25(17)14-16-7-5-4-6-8-16/h9,11,16-17H,3-8,10,12-15H2,1-2H3,(H,22,27)
• InChIKey: XFKJWKHAZVXNFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylacetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylacetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -1.07

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.163447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8193722
• LogD (pH = 7.4): 0.31823817
• Log P: 0.85466
• 摩尔折射率: 105.2522 cm^3
• 极化性: 40.861748 Å^3
• 极化表面积: 70.47 Å^2